About [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 42011230) has the molecular formula C28H24FN5O3
and a molecular weight of 497.53 g/mol. Its IUPAC name is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate.
Molecular Properties
| Compound Name | [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate |
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| PubChem CID | 42011230 |
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| Molecular Formula | C28H24FN5O3 |
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| Molecular Weight | 497.53 g/mol |
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| Exact Mass | 497.19 |
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| IUPAC Name | [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate |
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| SMILES | N#CC1(NC(=O)COC(=O)c2cc(-c3ccccc3)nc3c2cnn3Cc2cccc(F)c2)CCCC1 |
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| InChI | InChI=1S/C28H24FN5O3/c29-21-10-6-7-19(13-21)16-34-26-23(15-31-34)22(14-24(32-26)20-8-2-1-3-9-20)27(36)37-17-25(35)33-28(18-30)11-4-5-12-28/h1-3,6-10,13-15H,4-5,11-12,16-17H2,(H,33,35) |
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| InChIKey | SWHRHGOYJCUMEL-UHFFFAOYSA-N |
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| XLogP | 4.40 |
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| TPSA | 109.90 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 497.53 |
| LogP ≤ 5 | 4.40 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate (CID 42011230) is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate is N#CC1(NC(=O)COC(=O)c2cc(-c3ccccc3)nc3c2cnn3Cc2cccc(F)c2)CCCC1.
What is the InChIKey of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is SWHRHGOYJCUMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O3/c29-21-10-6-7-19(13-21)16-34-26-23(15-31-34)22(14-24(32-26)20-8-2-1-3-9-20)27(36)37-17-25(35)33-28(18-30)11-4-5-12-28/h1-3,6-10,13-15H,4-5,11-12,16-17H2,(H,33,35).
What are the key properties of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 497.53 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 42011230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).